4-N-[5-chloro-4-[6-[(4-methylphenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine

C24H28ClN5 — CID 70793943

IUPAC4-N-[5-chloro-4-[6-[(4-methylphenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESCc1ccc(CNc2cccc(-c3cc(NC4CCC(N)CC4)ncc3Cl)n2)cc1
InChIInChI=1S/C24H28ClN5/c1-16-5-7-17(8-6-16)14-27-23-4-2-3-22(30-23)20-13-24(28-15-21(20)25)29-19-11-9-18(26)10-12-19/h2-8,13,15,18-19H,9-12,14,26H2,1H3,(H,27,30)(H,28,29)
InChIKeyXQOWKYSWSFFZHH-UHFFFAOYSA-N
MW421.98 g/mol
LogP5.40
Rot. Bonds6

About 4-N-[5-chloro-4-[6-[(4-methylphenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine

4-N-[5-chloro-4-[6-[(4-methylphenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 70793943) has the molecular formula C24H28ClN5 and a molecular weight of 421.98 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[6-[(4-methylphenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[6-[(4-methylphenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID70793943
Molecular FormulaC24H28ClN5
Molecular Weight421.98 g/mol
Exact Mass421.20
IUPAC Name4-N-[5-chloro-4-[6-[(4-methylphenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESCc1ccc(CNc2cccc(-c3cc(NC4CCC(N)CC4)ncc3Cl)n2)cc1
InChIInChI=1S/C24H28ClN5/c1-16-5-7-17(8-6-16)14-27-23-4-2-3-22(30-23)20-13-24(28-15-21(20)25)29-19-11-9-18(26)10-12-19/h2-8,13,15,18-19H,9-12,14,26H2,1H3,(H,27,30)(H,28,29)
InChIKeyXQOWKYSWSFFZHH-UHFFFAOYSA-N
XLogP5.40
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.98
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[6-[(4-methylphenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[6-[(4-methylphenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 70793943) is 4-N-[5-chloro-4-[6-[(4-methylphenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[6-[(4-methylphenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[6-[(4-methylphenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is Cc1ccc(CNc2cccc(-c3cc(NC4CCC(N)CC4)ncc3Cl)n2)cc1.
What is the InChIKey of 4-N-[5-chloro-4-[6-[(4-methylphenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is XQOWKYSWSFFZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5/c1-16-5-7-17(8-6-16)14-27-23-4-2-3-22(30-23)20-13-24(28-15-21(20)25)29-19-11-9-18(26)10-12-19/h2-8,13,15,18-19H,9-12,14,26H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 4-N-[5-chloro-4-[6-[(4-methylphenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[6-[(4-methylphenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 421.98 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[6-[(4-methylphenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 70793943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).